USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 178 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 CYS SG : rot 150:sc= -2.05! USER MOD Set 1.2: A 8 CYS SG : rot -60:sc= -4.36! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -8.75! C(o=-15!,f=-19!) USER MOD Single : A 10 LYS NZ :NH3+ -167:sc=-0.000947 (180deg=-0.0964) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc=-0.00516 X(o=-0.0052,f=-0.052) USER MOD Single : A 19 THR OG1 : rot 74:sc= 0.941 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.437 9.251 -0.765 1.00 0.50 N ATOM 65 CA ALA A 4 -7.234 8.036 -0.619 1.00 0.42 C ATOM 66 C ALA A 4 -6.653 6.908 -1.473 1.00 0.41 C ATOM 67 O ALA A 4 -6.311 7.118 -2.639 1.00 0.55 O ATOM 68 CB ALA A 4 -8.683 8.301 -1.004 1.00 0.49 C ATOM 0 HA ALA A 4 -7.204 7.728 0.426 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.263 7.385 -0.890 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.096 9.075 -0.357 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.729 8.632 -2.041 1.00 0.49 H new ATOM 74 N CYS A 5 -6.534 5.715 -0.886 1.00 0.36 N ATOM 75 CA CYS A 5 -5.982 4.564 -1.599 1.00 0.37 C ATOM 76 C CYS A 5 -6.917 4.094 -2.712 1.00 0.45 C ATOM 77 O CYS A 5 -8.130 3.999 -2.517 1.00 0.50 O ATOM 78 CB CYS A 5 -5.717 3.404 -0.636 1.00 0.38 C ATOM 79 SG CYS A 5 -4.461 2.239 -1.217 1.00 0.40 S ATOM 0 H CYS A 5 -6.811 5.522 0.077 1.00 0.36 H new ATOM 0 HA CYS A 5 -5.041 4.885 -2.046 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.405 3.808 0.327 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.649 2.864 -0.468 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.849 1.716 -0.196 1.00 0.40 H new ATOM 85 N PRO A 6 -6.358 3.781 -3.896 1.00 0.49 N ATOM 86 CA PRO A 6 -7.142 3.304 -5.039 1.00 0.59 C ATOM 87 C PRO A 6 -7.585 1.845 -4.880 1.00 0.60 C ATOM 88 O PRO A 6 -8.516 1.397 -5.549 1.00 0.67 O ATOM 89 CB PRO A 6 -6.169 3.444 -6.210 1.00 0.63 C ATOM 90 CG PRO A 6 -4.819 3.282 -5.598 1.00 0.56 C ATOM 91 CD PRO A 6 -4.916 3.859 -4.211 1.00 0.48 C ATOM 0 HA PRO A 6 -8.068 3.865 -5.162 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.353 2.686 -6.971 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.270 4.414 -6.696 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.531 2.231 -5.563 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.061 3.802 -6.184 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.320 3.289 -3.498 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.555 4.887 -4.179 1.00 0.48 H new ATOM 99 N GLU A 7 -6.908 1.109 -3.990 1.00 0.56 N ATOM 100 CA GLU A 7 -7.228 -0.294 -3.744 1.00 0.62 C ATOM 101 C GLU A 7 -8.086 -0.457 -2.489 1.00 0.64 C ATOM 102 O GLU A 7 -9.104 -1.149 -2.515 1.00 0.74 O ATOM 103 CB GLU A 7 -5.940 -1.114 -3.609 1.00 0.64 C ATOM 104 CG GLU A 7 -6.008 -2.475 -4.284 1.00 1.05 C ATOM 105 CD GLU A 7 -6.688 -3.523 -3.424 1.00 1.65 C ATOM 106 OE1 GLU A 7 -5.997 -4.150 -2.594 1.00 2.44 O ATOM 107 OE2 GLU A 7 -7.911 -3.718 -3.582 1.00 1.92 O ATOM 0 H GLU A 7 -6.135 1.467 -3.430 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.801 -0.661 -4.595 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.113 -0.547 -4.036 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.718 -1.254 -2.551 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.545 -2.381 -5.228 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -4.998 -2.808 -4.524 1.00 1.05 H new ATOM 114 N CYS A 8 -7.666 0.177 -1.391 1.00 0.56 N ATOM 115 CA CYS A 8 -8.396 0.094 -0.127 1.00 0.60 C ATOM 116 C CYS A 8 -9.013 1.440 0.252 1.00 0.55 C ATOM 117 O CYS A 8 -8.748 2.460 -0.385 1.00 0.52 O ATOM 118 CB CYS A 8 -7.467 -0.391 0.987 1.00 0.62 C ATOM 119 SG CYS A 8 -6.258 0.838 1.524 1.00 0.51 S ATOM 0 H CYS A 8 -6.825 0.753 -1.354 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.208 -0.622 -0.256 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.070 -0.691 1.844 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.938 -1.280 0.643 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.505 1.173 0.519 1.00 0.51 H new ATOM 125 N PRO A 9 -9.860 1.450 1.296 1.00 0.60 N ATOM 126 CA PRO A 9 -10.534 2.656 1.768 1.00 0.60 C ATOM 127 C PRO A 9 -9.749 3.416 2.847 1.00 0.53 C ATOM 128 O PRO A 9 -10.342 3.954 3.785 1.00 0.61 O ATOM 129 CB PRO A 9 -11.829 2.085 2.341 1.00 0.71 C ATOM 130 CG PRO A 9 -11.453 0.737 2.873 1.00 0.74 C ATOM 131 CD PRO A 9 -10.243 0.273 2.092 1.00 0.69 C ATOM 0 HA PRO A 9 -10.665 3.395 0.977 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.228 2.724 3.129 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.600 2.006 1.574 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.226 0.792 3.938 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.278 0.034 2.759 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.436 -0.040 2.755 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.482 -0.579 1.455 1.00 0.69 H new ATOM 139 N LYS A 10 -8.419 3.472 2.711 1.00 0.45 N ATOM 140 CA LYS A 10 -7.588 4.182 3.681 1.00 0.40 C ATOM 141 C LYS A 10 -7.491 5.664 3.329 1.00 0.36 C ATOM 142 O LYS A 10 -7.688 6.058 2.177 1.00 0.45 O ATOM 143 CB LYS A 10 -6.186 3.566 3.769 1.00 0.42 C ATOM 144 CG LYS A 10 -6.182 2.110 4.205 1.00 0.59 C ATOM 145 CD LYS A 10 -6.296 1.976 5.716 1.00 0.95 C ATOM 146 CE LYS A 10 -6.606 0.545 6.128 1.00 1.27 C ATOM 147 NZ LYS A 10 -8.011 0.163 5.807 1.00 2.02 N ATOM 0 H LYS A 10 -7.902 3.038 1.946 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.065 4.085 4.656 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.703 3.645 2.795 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.587 4.147 4.470 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.011 1.585 3.729 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.264 1.631 3.865 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.364 2.296 6.182 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -7.080 2.639 6.083 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -5.921 -0.135 5.621 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -6.435 0.431 7.198 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -8.249 -0.725 6.293 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -8.656 0.915 6.124 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -8.109 0.033 4.780 1.00 2.02 H new ATOM 161 N ARG A 11 -7.189 6.478 4.336 1.00 0.35 N ATOM 162 CA ARG A 11 -7.065 7.924 4.158 1.00 0.36 C ATOM 163 C ARG A 11 -5.968 8.484 5.060 1.00 0.40 C ATOM 164 O ARG A 11 -5.909 8.166 6.250 1.00 0.48 O ATOM 165 CB ARG A 11 -8.402 8.616 4.452 1.00 0.44 C ATOM 166 CG ARG A 11 -8.962 8.321 5.837 1.00 0.53 C ATOM 167 CD ARG A 11 -10.040 7.248 5.792 1.00 1.11 C ATOM 168 NE ARG A 11 -10.001 6.384 6.974 1.00 1.71 N ATOM 169 CZ ARG A 11 -10.406 6.757 8.191 1.00 2.28 C ATOM 170 NH1 ARG A 11 -10.880 7.984 8.402 1.00 2.70 N ATOM 171 NH2 ARG A 11 -10.337 5.900 9.204 1.00 2.89 N ATOM 0 H ARG A 11 -7.024 6.159 5.291 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.792 8.120 3.121 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.273 9.693 4.346 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -9.131 8.307 3.703 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.155 7.998 6.495 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.376 9.234 6.264 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -11.020 7.721 5.720 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -9.912 6.642 4.895 1.00 1.11 H new ATOM 0 HE ARG A 11 -9.641 5.436 6.861 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -10.936 8.649 7.630 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -11.187 8.259 9.335 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -9.975 4.959 9.052 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -10.646 6.184 10.134 1.00 2.89 H new ATOM 185 N PHE A 12 -5.084 9.299 4.481 1.00 0.44 N ATOM 186 CA PHE A 12 -3.972 9.878 5.234 1.00 0.53 C ATOM 187 C PHE A 12 -3.797 11.360 4.911 1.00 0.62 C ATOM 188 O PHE A 12 -4.101 11.805 3.803 1.00 0.66 O ATOM 189 CB PHE A 12 -2.670 9.130 4.930 1.00 0.56 C ATOM 190 CG PHE A 12 -2.786 7.625 4.969 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.671 6.961 4.133 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.998 6.875 5.828 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.769 5.591 4.151 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.097 5.494 5.851 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.985 4.854 5.008 1.00 0.47 C ATOM 0 H PHE A 12 -5.117 9.571 3.499 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.206 9.779 6.294 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.317 9.429 3.943 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.911 9.442 5.648 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.293 7.530 3.457 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.300 7.372 6.485 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.463 5.092 3.491 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.481 4.918 6.526 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.063 3.777 5.022 1.00 0.47 H new ATOM 205 N MET A 13 -3.291 12.114 5.886 1.00 0.69 N ATOM 206 CA MET A 13 -3.055 13.547 5.710 1.00 0.79 C ATOM 207 C MET A 13 -1.737 13.800 4.971 1.00 0.70 C ATOM 208 O MET A 13 -1.552 14.858 4.367 1.00 0.76 O ATOM 209 CB MET A 13 -3.040 14.257 7.068 1.00 0.91 C ATOM 210 CG MET A 13 -4.356 14.152 7.824 1.00 1.48 C ATOM 211 SD MET A 13 -4.709 15.618 8.814 1.00 1.96 S ATOM 212 CE MET A 13 -6.312 15.191 9.493 1.00 3.12 C ATOM 0 H MET A 13 -3.036 11.756 6.807 1.00 0.69 H new ATOM 0 HA MET A 13 -3.869 13.950 5.108 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.244 13.835 7.681 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.801 15.309 6.916 1.00 0.91 H new ATOM 0 HG2 MET A 13 -5.167 13.995 7.113 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.328 13.278 8.474 1.00 1.48 H new ATOM 0 HE1 MET A 13 -6.665 16.002 10.130 1.00 3.12 H new ATOM 0 HE2 MET A 13 -7.021 15.033 8.680 1.00 3.12 H new ATOM 0 HE3 MET A 13 -6.226 14.278 10.082 1.00 3.12 H new ATOM 222 N ARG A 14 -0.829 12.819 5.017 1.00 0.58 N ATOM 223 CA ARG A 14 0.465 12.930 4.347 1.00 0.52 C ATOM 224 C ARG A 14 0.446 12.182 3.016 1.00 0.48 C ATOM 225 O ARG A 14 -0.386 11.297 2.803 1.00 0.48 O ATOM 226 CB ARG A 14 1.581 12.370 5.238 1.00 0.51 C ATOM 227 CG ARG A 14 1.719 13.081 6.577 1.00 0.65 C ATOM 228 CD ARG A 14 0.769 12.506 7.618 1.00 1.57 C ATOM 229 NE ARG A 14 1.480 11.931 8.760 1.00 2.36 N ATOM 230 CZ ARG A 14 0.951 11.030 9.594 1.00 3.31 C ATOM 231 NH1 ARG A 14 -0.295 10.600 9.421 1.00 3.59 N ATOM 232 NH2 ARG A 14 1.672 10.560 10.606 1.00 4.38 N ATOM 0 H ARG A 14 -0.970 11.939 5.513 1.00 0.58 H new ATOM 0 HA ARG A 14 0.658 13.986 4.157 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.392 11.312 5.418 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.528 12.438 4.703 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.746 12.992 6.932 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.517 14.144 6.447 1.00 0.65 H new ATOM 0 HD2 ARG A 14 0.099 13.291 7.968 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.148 11.739 7.156 1.00 1.57 H new ATOM 0 HE ARG A 14 2.438 12.236 8.930 1.00 2.36 H new ATOM 0 HH11 ARG A 14 -0.855 10.958 8.647 1.00 3.59 H new ATOM 0 HH12 ARG A 14 -0.691 9.912 10.062 1.00 3.59 H new ATOM 0 HH21 ARG A 14 2.628 10.887 10.746 1.00 4.38 H new ATOM 0 HH22 ARG A 14 1.269 9.873 11.243 1.00 4.38 H new ATOM 246 N SER A 15 1.368 12.541 2.124 1.00 0.50 N ATOM 247 CA SER A 15 1.459 11.902 0.814 1.00 0.55 C ATOM 248 C SER A 15 2.479 10.763 0.828 1.00 0.51 C ATOM 249 O SER A 15 2.195 9.662 0.352 1.00 0.54 O ATOM 250 CB SER A 15 1.810 12.934 -0.255 1.00 0.66 C ATOM 251 OG SER A 15 2.744 12.430 -1.197 1.00 0.69 O ATOM 0 H SER A 15 2.062 13.271 2.285 1.00 0.50 H new ATOM 0 HA SER A 15 0.486 11.473 0.574 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.902 13.241 -0.774 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.221 13.824 0.222 1.00 0.66 H new ATOM 0 HG SER A 15 2.941 13.120 -1.864 1.00 0.69 H new ATOM 257 N ASP A 16 3.665 11.035 1.377 1.00 0.49 N ATOM 258 CA ASP A 16 4.728 10.034 1.454 1.00 0.53 C ATOM 259 C ASP A 16 4.365 8.920 2.433 1.00 0.48 C ATOM 260 O ASP A 16 4.477 7.738 2.104 1.00 0.52 O ATOM 261 CB ASP A 16 6.049 10.683 1.866 1.00 0.59 C ATOM 262 CG ASP A 16 7.250 9.998 1.243 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.710 8.980 1.804 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.731 10.479 0.195 1.00 1.14 O ATOM 0 H ASP A 16 3.912 11.941 1.775 1.00 0.49 H new ATOM 0 HA ASP A 16 4.844 9.596 0.463 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.041 11.733 1.574 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.141 10.655 2.952 1.00 0.59 H new ATOM 269 N HIS A 17 3.925 9.304 3.635 1.00 0.44 N ATOM 270 CA HIS A 17 3.538 8.333 4.659 1.00 0.44 C ATOM 271 C HIS A 17 2.404 7.443 4.158 1.00 0.38 C ATOM 272 O HIS A 17 2.423 6.229 4.363 1.00 0.42 O ATOM 273 CB HIS A 17 3.105 9.044 5.942 1.00 0.48 C ATOM 274 CG HIS A 17 4.243 9.554 6.769 1.00 0.58 C ATOM 275 ND1 HIS A 17 4.087 9.988 8.066 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.558 9.708 6.477 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.253 10.387 8.538 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.162 10.227 7.595 1.00 0.76 N ATOM 0 H HIS A 17 3.829 10.278 3.921 1.00 0.44 H new ATOM 0 HA HIS A 17 4.407 7.711 4.875 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.456 9.880 5.681 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.512 8.356 6.544 1.00 0.48 H new ATOM 0 HD2 HIS A 17 6.040 9.468 5.541 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.433 10.778 9.528 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.153 10.452 7.683 1.00 0.76 H new ATOM 287 N LEU A 18 1.424 8.055 3.489 1.00 0.35 N ATOM 288 CA LEU A 18 0.293 7.320 2.943 1.00 0.35 C ATOM 289 C LEU A 18 0.769 6.251 1.973 1.00 0.37 C ATOM 290 O LEU A 18 0.329 5.103 2.037 1.00 0.39 O ATOM 291 CB LEU A 18 -0.653 8.275 2.226 1.00 0.44 C ATOM 292 CG LEU A 18 -1.957 7.655 1.738 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.030 8.719 1.632 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.762 6.957 0.404 1.00 0.85 C ATOM 0 H LEU A 18 1.396 9.060 3.315 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.234 6.839 3.767 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.891 9.098 2.899 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.131 8.703 1.370 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.275 6.906 2.463 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.958 8.266 1.283 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.193 9.171 2.611 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.713 9.487 0.926 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.708 6.523 0.079 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.419 7.679 -0.338 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.019 6.167 0.512 1.00 0.85 H new ATOM 306 N THR A 19 1.676 6.639 1.076 1.00 0.42 N ATOM 307 CA THR A 19 2.216 5.712 0.098 1.00 0.50 C ATOM 308 C THR A 19 2.954 4.571 0.797 1.00 0.55 C ATOM 309 O THR A 19 2.940 3.434 0.323 1.00 0.62 O ATOM 310 CB THR A 19 3.149 6.431 -0.882 1.00 0.59 C ATOM 311 OG1 THR A 19 2.487 7.522 -1.497 1.00 0.59 O ATOM 312 CG2 THR A 19 3.671 5.533 -1.984 1.00 0.73 C ATOM 0 H THR A 19 2.047 7.587 1.011 1.00 0.42 H new ATOM 0 HA THR A 19 1.384 5.295 -0.470 1.00 0.50 H new ATOM 0 HB THR A 19 3.993 6.768 -0.280 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.390 8.252 -0.851 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.325 6.106 -2.641 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.231 4.707 -1.546 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.833 5.139 -2.559 1.00 0.73 H new ATOM 320 N LEU A 20 3.576 4.878 1.945 1.00 0.54 N ATOM 321 CA LEU A 20 4.288 3.867 2.723 1.00 0.63 C ATOM 322 C LEU A 20 3.330 2.737 3.097 1.00 0.62 C ATOM 323 O LEU A 20 3.716 1.569 3.138 1.00 0.71 O ATOM 324 CB LEU A 20 4.897 4.492 3.983 1.00 0.64 C ATOM 325 CG LEU A 20 5.942 3.631 4.701 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.214 3.531 3.873 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.242 4.201 6.079 1.00 0.87 C ATOM 0 H LEU A 20 3.598 5.814 2.349 1.00 0.54 H new ATOM 0 HA LEU A 20 5.099 3.460 2.119 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.357 5.442 3.711 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.092 4.716 4.683 1.00 0.64 H new ATOM 0 HG LEU A 20 5.536 2.627 4.824 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.944 2.916 4.400 1.00 0.84 H new ATOM 0 HD12 LEU A 20 6.986 3.077 2.909 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.626 4.528 3.717 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.986 3.578 6.576 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.627 5.215 5.977 1.00 0.87 H new ATOM 0 HD23 LEU A 20 5.328 4.218 6.673 1.00 0.87 H new ATOM 339 N HIS A 21 2.071 3.103 3.346 1.00 0.53 N ATOM 340 CA HIS A 21 1.030 2.146 3.687 1.00 0.53 C ATOM 341 C HIS A 21 0.782 1.189 2.535 1.00 0.54 C ATOM 342 O HIS A 21 0.694 -0.014 2.723 1.00 0.60 O ATOM 343 CB HIS A 21 -0.275 2.895 4.030 1.00 0.47 C ATOM 344 CG HIS A 21 -1.429 2.639 3.090 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.203 3.632 2.538 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.945 1.470 2.623 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.146 3.050 1.786 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.030 1.740 1.805 1.00 0.47 N ATOM 0 H HIS A 21 1.750 4.071 3.316 1.00 0.53 H new ATOM 0 HA HIS A 21 1.359 1.571 4.552 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.580 2.617 5.039 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.068 3.965 4.043 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.081 4.635 2.677 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.568 0.485 2.854 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.904 3.587 1.235 1.00 0.88 H new ATOM 356 N ILE A 22 0.630 1.753 1.348 1.00 0.51 N ATOM 357 CA ILE A 22 0.336 0.971 0.151 1.00 0.54 C ATOM 358 C ILE A 22 1.454 -0.022 -0.205 1.00 0.63 C ATOM 359 O ILE A 22 1.299 -0.825 -1.125 1.00 0.70 O ATOM 360 CB ILE A 22 0.016 1.886 -1.055 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.878 3.053 -0.616 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.684 1.099 -2.154 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.579 4.347 -1.324 1.00 0.51 C ATOM 0 H ILE A 22 0.705 2.757 1.184 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.550 0.381 0.385 1.00 0.54 H new ATOM 0 HB ILE A 22 0.957 2.277 -1.442 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.920 2.786 -0.791 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.764 3.202 0.458 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.901 1.760 -2.993 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.038 0.288 -2.489 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.616 0.685 -1.768 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.251 5.124 -0.961 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.453 4.639 -1.128 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.722 4.216 -2.397 1.00 0.51 H new ATOM 375 N LEU A 23 2.564 0.004 0.543 1.00 0.65 N ATOM 376 CA LEU A 23 3.660 -0.930 0.305 1.00 0.75 C ATOM 377 C LEU A 23 3.227 -2.361 0.639 1.00 0.79 C ATOM 378 O LEU A 23 3.665 -3.312 -0.010 1.00 0.86 O ATOM 379 CB LEU A 23 4.889 -0.550 1.131 1.00 0.84 C ATOM 380 CG LEU A 23 6.197 -0.453 0.340 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.770 0.953 0.427 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.202 -1.477 0.849 1.00 1.27 C ATOM 0 H LEU A 23 2.722 0.657 1.310 1.00 0.65 H new ATOM 0 HA LEU A 23 3.923 -0.878 -0.751 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.702 0.410 1.613 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.016 -1.286 1.925 1.00 0.84 H new ATOM 0 HG LEU A 23 5.986 -0.670 -0.707 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.699 1.003 -0.141 1.00 0.85 H new ATOM 0 HD12 LEU A 23 6.054 1.664 0.015 1.00 0.85 H new ATOM 0 HD13 LEU A 23 6.968 1.201 1.470 1.00 0.85 H new ATOM 0 HD21 LEU A 23 8.126 -1.395 0.277 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.410 -1.290 1.903 1.00 1.27 H new ATOM 0 HD23 LEU A 23 6.791 -2.480 0.733 1.00 1.27 H new ATOM 394 N LEU A 24 2.356 -2.508 1.650 1.00 0.77 N ATOM 395 CA LEU A 24 1.867 -3.836 2.049 1.00 0.85 C ATOM 396 C LEU A 24 0.912 -4.430 1.008 1.00 0.79 C ATOM 397 O LEU A 24 0.719 -5.645 0.968 1.00 0.83 O ATOM 398 CB LEU A 24 1.177 -3.821 3.423 1.00 0.91 C ATOM 399 CG LEU A 24 0.473 -2.528 3.831 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.783 -2.294 2.995 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.135 -2.580 5.309 1.00 1.80 C ATOM 0 H LEU A 24 1.980 -1.735 2.199 1.00 0.77 H new ATOM 0 HA LEU A 24 2.754 -4.466 2.117 1.00 0.85 H new ATOM 0 HB2 LEU A 24 0.443 -4.627 3.443 1.00 0.91 H new ATOM 0 HB3 LEU A 24 1.926 -4.053 4.181 1.00 0.91 H new ATOM 0 HG LEU A 24 1.146 -1.691 3.647 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.262 -1.366 3.309 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.511 -2.224 1.942 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.474 -3.125 3.136 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -0.367 -1.657 5.600 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.522 -3.428 5.502 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.052 -2.692 5.888 1.00 1.80 H new